3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide

C15H30N4OS — CID 109489681

IUPAC3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCSC(C)(C)C1
InChIInChI=1S/C15H30N4OS/c1-6-16-14(17-8-7-13(20)18-12(2)3)19-9-10-21-15(4,5)11-19/h12H,6-11H2,1-5H3,(H,16,17)(H,18,20)
InChIKeySBLXGNDPRMKTKZ-UHFFFAOYSA-N
MW314.50 g/mol
LogP1.69
Rot. Bonds5

About 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide

3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide (PubChem CID 109489681) has the molecular formula C15H30N4OS and a molecular weight of 314.50 g/mol. Its IUPAC name is 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
PubChem CID109489681
Molecular FormulaC15H30N4OS
Molecular Weight314.50 g/mol
Exact Mass314.21
IUPAC Name3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCSC(C)(C)C1
InChIInChI=1S/C15H30N4OS/c1-6-16-14(17-8-7-13(20)18-12(2)3)19-9-10-21-15(4,5)11-19/h12H,6-11H2,1-5H3,(H,16,17)(H,18,20)
InChIKeySBLXGNDPRMKTKZ-UHFFFAOYSA-N
XLogP1.69
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680
N-cyclopentyl-3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanamide
CID 109489825
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 109487892
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109489976
3-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109486921
3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111154267
N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111740081
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489563

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide (CID 109489681) is 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CCC(=O)NC(C)C)N1CCSC(C)(C)C1.
What is the InChIKey of 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The InChIKey is SBLXGNDPRMKTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4OS/c1-6-16-14(17-8-7-13(20)18-12(2)3)19-9-10-21-15(4,5)11-19/h12H,6-11H2,1-5H3,(H,16,17)(H,18,20).
What are the key properties of 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide has a molecular weight of 314.50 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 109489681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).